CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-271.332032
Energy at 298.15K	-271.345592
Nuclear repulsion energy	258.468577

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3538	3385	0.19
2	A	3176	3038	7.80
3	A	3144	3008	45.32
4	A	3137	3002	32.93
5	A	3130	2994	30.97
6	A	3096	2962	16.54
7	A	3079	2946	33.63
8	A	3067	2934	24.54
9	A	3058	2925	18.25
10	A	3050	2918	11.94
11	A	3040	2909	46.16
12	A	2993	2864	43.28
13	A	1576	1508	7.79
14	A	1571	1503	7.17
15	A	1570	1502	9.79
16	A	1561	1493	6.77
17	A	1553	1486	11.38
18	A	1538	1472	3.65
19	A	1470	1407	3.01
20	A	1454	1391	16.17
21	A	1442	1379	9.85
22	A	1412	1351	0.77
23	A	1381	1321	0.83
24	A	1361	1302	0.80
25	A	1331	1273	7.21
26	A	1285	1229	1.29
27	A	1266	1212	26.21
28	A	1211	1159	0.70
29	A	1178	1127	5.37
30	A	1140	1091	7.06
31	A	1061	1015	2.98
32	A	1045	999	0.49
33	A	1032	987	94.10
34	A	1014	970	3.38
35	A	956	915	2.03
36	A	931	890	1.56
37	A	845	808	5.24
38	A	782	748	8.80
39	A	500	479	5.90
40	A	440	421	2.45
41	A	399	382	2.28
42	A	324	310	7.18
43	A	271	259	53.97
44	A	264	253	61.90
45	A	252	241	4.79
46	A	233	223	12.09
47	A	129	123	4.51
48	A	80	77	4.31

Unscaled Zero Point Vibrational Energy (zpe) 36682.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35094.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G

A	B	C
0.17053	0.07533	0.05696

See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.831	1.636	0.000
H2	-1.868	1.482	-0.303
H3	-0.806	1.852	1.075
H4	-0.411	2.493	-0.535
O5	-2.091	-0.838	-0.227
H6	-2.610	-1.555	0.216
C7	-0.754	-0.825	0.346
H8	-0.771	-0.675	1.438
H9	-0.216	-1.759	0.134
C10	-0.033	0.360	-0.290
H11	-0.009	0.187	-1.373
C12	2.310	-0.699	-0.165
H13	3.340	-0.528	0.164
H14	1.969	-1.639	0.278
H15	2.315	-0.816	-1.254
C16	1.405	0.476	0.239
H17	1.836	1.409	-0.143
H18	1.370	0.565	1.333

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0909	1.0968	1.0941	2.7858	3.6602	2.4873	2.7227	3.4536	1.5336	2.1591	3.9177	4.7018	4.3181	4.1811	2.5308	2.6808	2.7878
H2	1.0909		1.7784	1.7881	2.3322	3.1697	2.6437	2.9811	3.6644	2.1516	2.5058	4.7152	5.6016	4.9802	4.8661	3.4668	3.7082	3.7421
H3	1.0968	1.7784		1.7778	3.2531	3.9502	2.7756	2.5535	3.7787	2.1653	3.0660	4.2139	4.8664	4.5304	4.7203	2.7354	2.9429	2.5417
H4	1.0941	1.7881	1.7778		3.7434	4.6678	3.4508	3.7497	4.3093	2.1808	2.4864	4.2109	4.8668	4.8374	4.3470	2.8229	2.5260	3.2224
O5	2.7858	2.3322	3.2531	3.7434		0.9898	1.4552	2.1306	2.1201	2.3824	2.5882	4.4041	5.4537	4.1694	4.5238	3.7638	4.5254	4.0476
H6	3.6602	3.1697	3.9502	4.6678	0.9898		1.9990	2.3769	2.4041	3.2505	3.5105	5.0089	6.0380	4.5806	5.1920	4.4996	5.3557	4.6462
C7	2.4873	2.6437	2.7756	3.4508	1.4552	1.9990		1.1017	1.0984	1.5260	2.1293	3.1089	4.1081	2.8426	3.4603	2.5228	3.4552	2.7236
H8	2.7227	2.9811	2.5535	3.7497	2.1306	2.3769	1.1017		1.7844	2.1446	3.0365	3.4733	4.3058	3.1277	4.0967	2.7378	3.6929	2.4766
H9	3.4536	3.6644	3.7787	4.3093	2.1201	2.4041	1.0984	1.7844		2.1686	2.4696	2.7563	3.7631	2.1936	3.0362	2.7632	3.7851	3.0591
C10	1.5336	2.1516	2.1653	2.1808	2.3824	3.2505	1.5260	2.1446	2.1686		1.0969	2.5738	3.5164	2.8849	2.7965	1.5362	2.1482	2.1549
H11	2.1591	2.5058	3.0660	2.4864	2.5882	3.5105	2.1293	3.0365	2.4696	1.0969		2.7604	3.7529	3.1574	2.5333	2.1634	2.5319	3.0604
C12	3.9177	4.7152	4.2139	4.2109	4.4041	5.0089	3.1089	3.4733	2.7563	2.5738	2.7604		1.0941	1.0937	1.0949	1.5370	2.1603	2.1738
H13	4.7018	5.6016	4.8664	4.8668	5.4537	6.0380	4.1081	4.3058	3.7631	3.5164	3.7529	1.0941		1.7676	1.7732	2.1808	2.4710	2.5376
H14	4.3181	4.9802	4.5304	4.8374	4.1694	4.5806	2.8426	3.1277	2.1936	2.8849	3.1574	1.0937	1.7676		1.7724	2.1888	3.0794	2.5157
H15	4.1811	4.8661	4.7203	4.3470	4.5238	5.1920	3.4603	4.0967	3.0362	2.7965	2.5333	1.0949	1.7732	1.7724		2.1737	2.5326	3.0808
C16	2.5308	3.4668	2.7354	2.8229	3.7638	4.4996	2.5228	2.7378	2.7632	1.5362	2.1634	1.5370	2.1808	2.1888	2.1737		1.0966	1.0982
H17	2.6808	3.7082	2.9429	2.5260	4.5254	5.3557	3.4552	3.6929	3.7851	2.1482	2.5319	2.1603	2.4710	3.0794	2.5326	1.0966		1.7628
H18	2.7878	3.7421	2.5417	3.2224	4.0476	4.6462	2.7236	2.4766	3.0591	2.1549	3.0604	2.1738	2.5376	2.5157	3.0808	1.0982	1.7628

picture of 1-Butanol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	108.769	C1	C10	H11	109.203
C1	C10	C16	111.059	H2	C1	H3	108.762
H2	C1	H4	109.838	H2	C1	C10	108.961
H3	C1	H4	108.470	H3	C1	C10	109.697
H4	C1	C10	111.078	O5	C7	H8	112.136
O5	C7	H9	111.484	O5	C7	C10	106.068
H6	O5	C7	108.177	C7	C10	H11	107.415
C7	C10	C16	110.945	H8	C7	H9	108.399
H8	C7	C10	108.317	H9	C7	C10	110.386
C10	C16	C12	113.755	C10	C16	H17	108.209
C10	C16	H18	108.628	H11	C10	C16	109.363
C12	C16	H17	109.090	C12	C16	H18	110.046
H13	C12	H14	107.784	H13	C12	H15	108.204
H13	C12	C16	110.840	H14	C12	H15	108.159
H14	C12	C16	111.505	H15	C12	C16	110.231
H17	C16	H18	106.872

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.575
2	H	0.233
3	H	0.188
4	H	0.195
5	O	-0.562
6	H	0.347
7	C	-0.137
8	H	0.179
9	H	0.191
10	C	-0.299
11	H	0.223
12	C	-0.606
13	H	0.207
14	H	0.200
15	H	0.206
16	C	-0.403
17	H	0.213
18	H	0.199

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.366	-1.175	1.115	1.661
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.123	3.316	-2.765
y	3.316	-36.948	-1.637
z	-2.765	-1.637	-39.605

Traceless
	x	y	z
x	-0.846	3.316	-2.765
y	3.316	2.416	-1.637
z	-2.765	-1.637	-1.570

Polar
3z²-r²	-3.139
x²-y²	-2.175
xy	3.316
xz	-2.765
yz	-1.637

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.963	0.108	-0.053
y	0.108	8.066	-0.171
z	-0.053	-0.171	7.111

<r²> (average value of r²) Å²

<r²>	213.675
(<r²>)^1/2	14.618

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)

using model chemistry: B1B95/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C5H12O (1-Butanol, 2-methyl-)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)